It means, that your case.struct file is not ok. Do you have the correct number of symmetry operations in this file ? After a monoclinic distortion by "hand", you must also set the number of symmetry operation to zero ("generate"). Otherwise, init_lapw is not able to generate a correct structure.
Am 19.11.2010 20:40, schrieb ahmed amine: > Dear all, > i'm trying to calculate the elastic constant of an hexagonal structure > > every thing is good > but when i do a monoclinic distortion i found an error > > FORTRAN STOP LAPW0 END > FORTRAN STOP SECLR4 - Error > how to fix this error > > Thank you in advanced > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------